2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

C20H22ClFN2O3 — CID 91278730

IUPAC2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OCC(C)C)C1c1ccc(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O3/c1-11(2)9-27-20(25)18-16(10-26-5)24-12(3)19(23-4)17(18)14-7-6-13(22)8-15(14)21/h6-8,11,17,19H,9-10H2,1-3,5H3
InChIKeyBYLZZLBDWAJFNJ-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.42
Rot. Bonds6

About 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91278730) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91278730
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Name2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OCC(C)C)C1c1ccc(F)cc1Cl
InChIInChI=1S/C20H22ClFN2O3/c1-11(2)9-27-20(25)18-16(10-26-5)24-12(3)19(23-4)17(18)14-7-6-13(22)8-15(14)21/h6-8,11,17,19H,9-10H2,1-3,5H3
InChIKeyBYLZZLBDWAJFNJ-UHFFFAOYSA-N
XLogP4.42
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(2-ethylphenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91032106
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 91041198
methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90709090
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91248982
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973603
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503432
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 91278730) is 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(COC)=C(C(=O)OCC(C)C)C1c1ccc(F)cc1Cl.
What is the InChIKey of 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BYLZZLBDWAJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-11(2)9-27-20(25)18-16(10-26-5)24-12(3)19(23-4)17(18)14-7-6-13(22)8-15(14)21/h6-8,11,17,19H,9-10H2,1-3,5H3.
What are the key properties of 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 392.86 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).